N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine

C15H14FN3O2 — CID 131901342

IUPACN-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine
SMILESFc1ccccc1OCCNCc1cccc2nonc12
InChIInChI=1S/C15H14FN3O2/c16-12-5-1-2-7-14(12)20-9-8-17-10-11-4-3-6-13-15(11)19-21-18-13/h1-7,17H,8-10H2
InChIKeyVSXSDHGAVJYBSG-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.53
Rot. Bonds6

About N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine

N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine (PubChem CID 131901342) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine
PubChem CID131901342
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC NameN-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine
SMILESFc1ccccc1OCCNCc1cccc2nonc12
InChIInChI=1S/C15H14FN3O2/c16-12-5-1-2-7-14(12)20-9-8-17-10-11-4-3-6-13-15(11)19-21-18-13/h1-7,17H,8-10H2
InChIKeyVSXSDHGAVJYBSG-UHFFFAOYSA-N
XLogP2.53
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine (CID 131901342) is N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine is Fc1ccccc1OCCNCc1cccc2nonc12.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine?
The InChIKey is VSXSDHGAVJYBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c16-12-5-1-2-7-14(12)20-9-8-17-10-11-4-3-6-13-15(11)19-21-18-13/h1-7,17H,8-10H2.
What are the key properties of N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine?
N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine has a molecular weight of 287.29 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine is sourced from PubChem (CID 131901342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).